2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid

C11H18N2O5S — CID 104865608

IUPAC2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC(C)S(C)=O
InChIInChI=1S/C11H18N2O5S/c1-6(19(4)18)5-12-11(17)13-9(14)7(2)8(3)10(15)16/h6H,5H2,1-4H3,(H,15,16)(H2,12,13,14,17)
InChIKeyVYGOIFQPVDIDNF-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.00
Rot. Bonds5

About 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid

2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid (PubChem CID 104865608) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
PubChem CID104865608
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)NCC(C)S(C)=O
InChIInChI=1S/C11H18N2O5S/c1-6(19(4)18)5-12-11(17)13-9(14)7(2)8(3)10(15)16/h6H,5H2,1-4H3,(H,15,16)(H2,12,13,14,17)
InChIKeyVYGOIFQPVDIDNF-UHFFFAOYSA-N
XLogP0.00
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid (CID 104865608) is 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)NCC(C)S(C)=O.
What is the InChIKey of 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
The InChIKey is VYGOIFQPVDIDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-6(19(4)18)5-12-11(17)13-9(14)7(2)8(3)10(15)16/h6H,5H2,1-4H3,(H,15,16)(H2,12,13,14,17).
What are the key properties of 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid?
2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid has a molecular weight of 290.34 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-(2-methylsulfinylpropylcarbamoylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 104865608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).